MMsINC Database Search


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MMsINC code: MMs02091825

Type: Neutral
Formula: C₁₈H₁₇BrO₅

SMILES:

Brc1cc(\C=C\C(=O)c2c(OC)cc(OC)cc2OC)c(O)cc1

InChI:

InChI=1/C18H17BrO5/c1-22-13-9-16(23-2)18(17(10-13)24-3)15(21)6-4-11-8-12(19)5-7-14(11)20/h4-10,20H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.285 kcal/mol

Physical Properties
Molecular Weight: 393.233 g/mol	logS: -4.84309	SlogP: 4.0766	Reactive groups: 1

Topological Properties
Globularity: 0.115636	Sterimol/B1: 4.5059	Sterimol/B2: 5.06158	Sterimol/B3: 5.2919
Sterimol/B4: 7.3418	Sterimol/L: 16.6705

Surface and Volume Properties
Accessible surface: 622.366	Positive charged surface: 386.091	Negative charged surface: 236.275	Volume: 329.75
Hydrophobic surface: 531.23	Hydrophilic surface: 91.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.